Fig. 3: Interactions between A61603 and α_1A-AR.

a Chemical structure of A61603. b Schematic diagram of the A61603-binding pocket of α_1A-AR from the cryo-EM structure is shown. c Ligplot diagrammatic representation of interactions between A61603 and α_1A-AR. d Comparison of the binding poses of A61603 in the cryo-EM structure (in green color) and from GaMD simulations (in blue color). e The A61603 RMSD by comparing the conformations of A61603 in the cryo-EM structure and from GaMD simulations. f, g Time courses of the distances between A61603 and specific residues of α_1A-AR were calculated from the GaMD simulations: the CG atom of D106^3.32 and the N2 atom of A61603 (f), and the OG atom of S188^5.43 and the N atom of A61603 (g). Three independent 500 ns simulations are shown.